CAS Number: 87453-34-7
SMILES : CC1=CCC(C(C1CCC2C(=C)CCC3C2(CCC(C3(C)C)OC4C(C(C(C(O4)CO)O)O)O)C)(C)CC
         C(=O)O)C(=C)C
CHEM   : 
MOL FOR: C36 H58 O8 
MOL WT : 618.86
------------------------------ EPI SUMMARY (v4.11) --------------------------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Water Solubility (mg/L):   ------
 Physical Property Inputs:
    Vapor Pressure (mm Hg) :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  8.46
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  743.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-023  (Modified Grain method)
    VP (Pa, 25 deg C) :  4.78E-021  (Modified Grain method)
    Subcooled liquid VP: 9.16E-020 mm Hg (25 deg C, Mod-Grain method)
                       : 1.22E-017 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1.789e-005
       log Kow used: 8.46 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53682 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Neutral Organics-acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.23E-017  atm-m3/mole  (2.26E-012 Pa-m3/mole)
   Group Method:   Incomplete
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  1.634E-018 atm-m3/mole  (1.656E-013 Pa-m3/mole)
      VP:   3.59E-023 mm Hg (source: MPBPVP)
      WS:   1.79E-005 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.46  (KowWin est)
  Log Kaw used:  -15.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.500
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0860
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1824  (months      )
   Biowin4 (Primary Survey Model) :   3.3784  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4061
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8839
 Ready Biodegradability Prediction:   NO
 
Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.22E-017 Pa (9.16E-020 mm Hg)
  Log Koa (Koawin est  ): 23.500
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E+011 
       Octanol/air (Koa) model:  7.76E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 295.1533 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.092 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    45.400002 E-17 cm3/molecule-sec
      Half-Life =     0.025 Days (at 7E11 mol/cm3)
      Half-Life =     36.349 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1.878E+005  L/kg (MCI method)
      Log Koc:  5.274       (MCI method)
      Koc    :  6778  L/kg (Kow method)
      Log Koc:  3.831       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
    Rate constants can NOT be estimated for this structure!
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 1.000 (BCF = 10 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 2.0091 days (HL = 102.1 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.704 (BCF = 505.6)
   Log BAF Arnot-Gobas method (upper trophic) = 6.020 (BAF = 1.047e+006)
       log Kow used: 8.46 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.23E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.531E+013  hours   (2.721E+012 days)
    Half-Life from Model Lake : 7.125E+014  hours   (2.969E+013 days)
 
 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00922         0.357        1000       
   Water     11.8            1.44e+003    1000       
   Soil      76.9            2.88e+003    1000       
   Sediment  11.3            1.3e+004     0          
     Persistence Time: 1.82e+003 hr